Materials Data on Cu3SbSe3 by Materials Project
Cu3SbSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.51–2.55 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.79 Å. Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.63 Å) and two longer (2.68 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to four Cu1+ and one Sb3+ atom to form distorted corner-sharing SeCu4Sb trigonal bipyramids.